(Q46006136)

18 December 2017

title

Testing the semi-explicit assembly solvation model in the SAMPL3 community blind test. (English)

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18 December 2017

3

Ken A Dill

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18 December 2017

Charles W Kehoe

series ordinal

1

object named as

Charles W Kehoe

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18 December 2017

author name string

Christopher J Fennell

series ordinal

2

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18 December 2017

language of work or name

1 reference

29 December 2011

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18 December 2017

Journal of Computer - Aided Molecular Design

published in

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18 December 2017

volume

26

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18 December 2017

issue

5

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18 December 2017

page(s)

563-568

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18 December 2017

Oil/water transfer is partly driven by molecular shape, not just size

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1 reference

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Predicting small-molecule solvation free energies: an informal blind test for computational chemistry

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Automatic atom type and bond type perception in molecular mechanical calculations

21 January 2018

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Comparison of simple potential functions for simulating liquid water

21 January 2018

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21 January 2018

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Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions

21 January 2018

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Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solvent.

21 January 2018

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Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulations

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Nonlinear scaling schemes for Lennard-Jones interactions in free energy calculations.

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A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview

21 January 2018

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12 December 2020

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

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12 December 2020

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

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Alchemical prediction of hydration free energies for SAMPL.

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12 December 2020

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Identifiers

DOI

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18 December 2017

DBLP publication ID

journals/jcamd/KehoeFD12

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DBLP Dataset 2021-01-02

28 January 2021

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18 December 2017